Information card for entry 4341876

Structure parameters

• Formula: C32 H59 Cl2 N Ni O2 P2
• Calculated formula: C32 H59 Cl2 N Ni O2 P2
• SMILES: [Ni]12([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC(=O)N2c1c(C(C)C)cccc1C(C)C.ClCCl
• Title of publication: Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand.
• Authors of publication: Mindiola, Daniel J.; Waterman, Rory; Iluc, Vlad M.; Cundari, Thomas R.; Hillhouse, Gregory L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141201110357006
• a: 10.161 ± 0.003 Å
• b: 17.701 ± 0.005 Å
• c: 20.277 ± 0.006 Å
• α: 90°
• β: 104.062 ± 0.005°
• γ: 90°
• Cell volume: 3537.7 ± 1.8 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No